3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate

C31H44N2O9 — CID 121320892

About 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate

3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate (PubChem CID 121320892) has the molecular formula C31H44N2O9 and a molecular weight of 588.70 g/mol. Its IUPAC name is 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate
• PubChem CID: 121320892
• Molecular Formula: C31H44N2O9
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.30
• IUPAC Name: 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate
• SMILES: CCCOC(=O)C1C(/C=C/c2ccccc2)OC(/C=C/COCCC(=O)NC)C1C(=O)OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H44N2O9/c1-6-18-39-28(35)27-24(15-14-22-11-8-7-9-12-22)41-23(13-10-19-38-20-16-25(34)32-5)26(27)29(36)40-21-17-33-30(37)42-31(2,3)4/h7-15,23-24,26-27H,6,16-21H2,1-5H3,(H,32,34)(H,33,37)/b13-10+,15-14+
• InChIKey: GVNNVYDCWHCVQS-HFEXRDJISA-N
• XLogP: 3.43
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate?

The IUPAC name of 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate (CID 121320892) is 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate.

What is the SMILES notation for 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate?

The canonical SMILES for 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate is CCCOC(=O)C1C(/C=C/c2ccccc2)OC(/C=C/COCCC(=O)NC)C1C(=O)OCCNC(=O)OC(C)(C)C.

What is the InChIKey of 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate?

The InChIKey is GVNNVYDCWHCVQS-HFEXRDJISA-N. The full InChI is InChI=1S/C31H44N2O9/c1-6-18-39-28(35)27-24(15-14-22-11-8-7-9-12-22)41-23(13-10-19-38-20-16-25(34)32-5)26(27)29(36)40-21-17-33-30(37)42-31(2,3)4/h7-15,23-24,26-27H,6,16-21H2,1-5H3,(H,32,34)(H,33,37)/b13-10+,15-14+.

What are the key properties of 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate?

3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate has a molecular weight of 588.70 g/mol, XLogP of 3.43, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-[(E)-3-[3-(methylamino)-3-oxopropoxy]prop-1-enyl]-5-[(E)-2-phenylethenyl]oxolane-3,4-dicarboxylate is sourced from PubChem (CID 121320892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).